2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide

C27H28F2N6O3 — CID 11497322

About 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide

2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide (PubChem CID 11497322) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
• PubChem CID: 11497322
• Molecular Formula: C27H28F2N6O3
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
• SMILES: Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4ccccc4F)cc3F)c12
• InChI: InChI=1S/C27H28F2N6O3/c1-18-24(37-14-13-34-11-9-33(2)10-12-34)16-35-25(18)27(30-17-31-35)38-23-8-7-19(15-22(23)29)32-26(36)20-5-3-4-6-21(20)28/h3-8,15-17H,9-14H2,1-2H3,(H,32,36)
• InChIKey: XVHNAGNSEXZDNC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?

The IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide (CID 11497322) is 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?

The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide is Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4ccccc4F)cc3F)c12.

What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?

The InChIKey is XVHNAGNSEXZDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-18-24(37-14-13-34-11-9-33(2)10-12-34)16-35-25(18)27(30-17-31-35)38-23-8-7-19(15-22(23)29)32-26(36)20-5-3-4-6-21(20)28/h3-8,15-17H,9-14H2,1-2H3,(H,32,36).

What are the key properties of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?

2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide has a molecular weight of 522.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 11497322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).